data_NQT # _chem_comp.id NQT _chem_comp.name "5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 Cl N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-11 _chem_comp.pdbx_modified_date 2020-04-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 455.941 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NQT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6TOK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal NQT C11 C1 C 0 1 N N N 22.306 -13.724 18.360 -5.297 0.447 -0.166 C11 NQT 1 NQT C14 C2 C 0 1 N N N 23.338 -16.016 17.887 -7.152 0.489 1.508 C14 NQT 2 NQT C15 C3 C 0 1 N N N 22.511 -10.921 19.986 -3.620 -2.396 -0.119 C15 NQT 3 NQT C20 C4 C 0 1 Y N N 27.605 -10.980 13.528 2.646 2.932 -0.250 C20 NQT 4 NQT C21 C5 C 0 1 Y N N 27.408 -10.767 12.187 4.014 2.863 -0.063 C21 NQT 5 NQT CL CL1 CL 0 0 N N N 29.076 -11.737 14.040 1.860 4.460 -0.499 CL NQT 6 NQT N6 N1 N 0 1 Y N N 26.301 -10.223 11.664 4.582 1.680 0.123 N6 NQT 7 NQT C5 C6 C 0 1 Y N N 25.340 -9.897 12.555 3.860 0.572 0.133 C5 NQT 8 NQT N1 N2 N 0 1 Y N N 24.106 -9.406 12.032 4.498 -0.653 0.333 N1 NQT 9 NQT N N3 N 0 1 Y N N 24.006 -9.046 10.736 3.881 -1.910 0.365 N NQT 10 NQT C3 C7 C 0 1 Y N N 22.749 -8.675 10.550 4.802 -2.814 0.574 C3 NQT 11 NQT C4 C8 C 0 1 N N N 22.227 -8.216 9.245 4.573 -4.299 0.679 C4 NQT 12 NQT C2 C9 C 0 1 Y N N 22.008 -8.791 11.753 6.039 -2.167 0.683 C2 NQT 13 NQT C1 C10 C 0 1 Y N N 22.875 -9.259 12.694 5.831 -0.840 0.527 C1 NQT 14 NQT C C11 C 0 1 N N N 22.604 -9.571 14.093 6.884 0.237 0.564 C NQT 15 NQT C6 C12 C 0 1 Y N N 26.534 -10.549 14.378 1.912 1.743 -0.240 C6 NQT 16 NQT N2 N4 N 0 1 Y N N 25.411 -10.032 13.854 2.549 0.594 -0.042 N2 NQT 17 NQT N3 N5 N 0 1 N N N 26.523 -10.367 15.662 0.538 1.763 -0.428 N3 NQT 18 NQT C7 C13 C 0 1 Y N N 25.731 -10.410 16.754 -0.171 0.561 -0.533 C7 NQT 19 NQT C19 C14 C 0 1 Y N N 25.320 -9.074 16.942 0.426 -0.548 -1.122 C19 NQT 20 NQT C18 C15 C 0 1 Y N N 24.316 -8.678 17.806 -0.268 -1.737 -1.228 C18 NQT 21 NQT C17 C16 C 0 1 Y N N 23.722 -9.655 18.540 -1.565 -1.826 -0.746 C17 NQT 22 NQT C9 C17 C 0 1 Y N N 24.116 -10.991 18.371 -2.168 -0.714 -0.154 C9 NQT 23 NQT C8 C18 C 0 1 Y N N 25.090 -11.361 17.477 -1.469 0.478 -0.049 C8 NQT 24 NQT N5 N6 N 0 1 N N N 22.730 -9.622 19.538 -2.500 -2.860 -0.706 N5 NQT 25 NQT C16 C19 C 0 1 N N N 22.036 -8.452 20.016 -2.299 -4.219 -1.214 C16 NQT 26 NQT O1 O1 O 0 1 N N N 21.736 -11.262 20.813 -4.631 -3.045 0.073 O1 NQT 27 NQT N4 N7 N 0 1 N N N 23.369 -11.752 19.251 -3.449 -1.106 0.227 N4 NQT 28 NQT C10 C20 C 0 1 N N N 23.342 -13.194 19.371 -4.443 -0.258 0.890 C10 NQT 29 NQT C12 C21 C 0 1 N N N 22.105 -15.249 18.387 -6.335 1.332 0.526 C12 NQT 30 NQT O O2 O 0 1 N N N 21.829 -15.589 19.689 -5.671 2.380 1.235 O NQT 31 NQT C13 C22 C 0 1 N N N 20.908 -15.578 17.500 -7.269 1.939 -0.523 C13 NQT 32 NQT H1 H1 H 0 1 N N N 22.636 -13.439 17.350 -4.658 1.062 -0.799 H1 NQT 33 NQT H2 H2 H 0 1 N N N 21.339 -13.247 18.578 -5.806 -0.298 -0.778 H2 NQT 34 NQT H3 H3 H 0 1 N N N 24.202 -15.779 18.526 -6.487 0.057 2.256 H3 NQT 35 NQT H4 H4 H 0 1 N N N 23.138 -17.097 17.926 -7.891 1.120 2.001 H4 NQT 36 NQT H5 H5 H 0 1 N N N 23.557 -15.721 16.850 -7.659 -0.310 0.967 H5 NQT 37 NQT H6 H6 H 0 1 N N N 28.197 -11.057 11.509 4.613 3.761 -0.070 H6 NQT 38 NQT H7 H7 H 0 1 N N N 23.034 -8.239 8.498 4.655 -4.751 -0.309 H7 NQT 39 NQT H8 H8 H 0 1 N N N 21.411 -8.879 8.923 5.319 -4.737 1.342 H8 NQT 40 NQT H9 H9 H 0 1 N N N 21.848 -7.188 9.343 3.577 -4.485 1.082 H9 NQT 41 NQT H10 H10 H 0 1 N N N 20.964 -8.555 11.895 6.992 -2.644 0.858 H10 NQT 42 NQT H11 H11 H 0 1 N N N 22.286 -10.621 14.180 7.004 0.593 1.587 H11 NQT 43 NQT H12 H12 H 0 1 N N N 23.516 -9.414 14.687 7.831 -0.168 0.207 H12 NQT 44 NQT H13 H13 H 0 1 N N N 21.805 -8.914 14.467 6.580 1.066 -0.076 H13 NQT 45 NQT H14 H14 H 0 1 N N N 27.441 -10.094 15.949 0.068 2.610 -0.486 H14 NQT 46 NQT H15 H15 H 0 1 N N N 25.824 -8.308 16.372 1.436 -0.479 -1.497 H15 NQT 47 NQT H16 H16 H 0 1 N N N 24.019 -7.643 17.893 0.199 -2.596 -1.686 H16 NQT 48 NQT H17 H17 H 0 1 N N N 25.344 -12.403 17.350 -1.932 1.339 0.409 H17 NQT 49 NQT H18 H18 H 0 1 N N N 21.319 -8.744 20.798 -1.889 -4.846 -0.422 H18 NQT 50 NQT H19 H19 H 0 1 N N N 22.763 -7.739 20.433 -3.254 -4.629 -1.544 H19 NQT 51 NQT H20 H20 H 0 1 N N N 21.496 -7.980 19.182 -1.605 -4.194 -2.054 H20 NQT 52 NQT H21 H21 H 0 1 N N N 23.051 -13.480 20.392 -3.935 0.487 1.502 H21 NQT 53 NQT H22 H22 H 0 1 N N N 24.335 -13.608 19.143 -5.082 -0.874 1.523 H22 NQT 54 NQT H23 H23 H 0 1 N N N 22.577 -15.382 20.236 -5.133 2.955 0.674 H23 NQT 55 NQT H24 H24 H 0 1 N N N 20.024 -15.029 17.857 -7.776 1.140 -1.064 H24 NQT 56 NQT H25 H25 H 0 1 N N N 21.128 -15.283 16.463 -8.008 2.570 -0.030 H25 NQT 57 NQT H26 H26 H 0 1 N N N 20.709 -16.659 17.539 -6.687 2.540 -1.223 H26 NQT 58 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal NQT C4 C3 SING N N 1 NQT C3 N DOUB Y N 2 NQT C3 C2 SING Y N 3 NQT N N1 SING Y N 4 NQT N6 C21 DOUB Y N 5 NQT N6 C5 SING Y N 6 NQT C2 C1 DOUB Y N 7 NQT N1 C5 SING N N 8 NQT N1 C1 SING Y N 9 NQT C21 C20 SING Y N 10 NQT C5 N2 DOUB Y N 11 NQT C1 C SING N N 12 NQT C20 CL SING N N 13 NQT C20 C6 DOUB Y N 14 NQT N2 C6 SING Y N 15 NQT C6 N3 SING N N 16 NQT N3 C7 SING N N 17 NQT C7 C19 DOUB Y N 18 NQT C7 C8 SING Y N 19 NQT C19 C18 SING Y N 20 NQT C8 C9 DOUB Y N 21 NQT C13 C12 SING N N 22 NQT C18 C17 DOUB Y N 23 NQT C14 C12 SING N N 24 NQT C11 C12 SING N N 25 NQT C11 C10 SING N N 26 NQT C9 C17 SING Y N 27 NQT C9 N4 SING N N 28 NQT C12 O SING N N 29 NQT C17 N5 SING N N 30 NQT N4 C10 SING N N 31 NQT N4 C15 SING N N 32 NQT N5 C15 SING N N 33 NQT N5 C16 SING N N 34 NQT C15 O1 DOUB N N 35 NQT C11 H1 SING N N 36 NQT C11 H2 SING N N 37 NQT C14 H3 SING N N 38 NQT C14 H4 SING N N 39 NQT C14 H5 SING N N 40 NQT C21 H6 SING N N 41 NQT C4 H7 SING N N 42 NQT C4 H8 SING N N 43 NQT C4 H9 SING N N 44 NQT C2 H10 SING N N 45 NQT C H11 SING N N 46 NQT C H12 SING N N 47 NQT C H13 SING N N 48 NQT N3 H14 SING N N 49 NQT C19 H15 SING N N 50 NQT C18 H16 SING N N 51 NQT C8 H17 SING N N 52 NQT C16 H18 SING N N 53 NQT C16 H19 SING N N 54 NQT C16 H20 SING N N 55 NQT C10 H21 SING N N 56 NQT C10 H22 SING N N 57 NQT O H23 SING N N 58 NQT C13 H24 SING N N 59 NQT C13 H25 SING N N 60 NQT C13 H26 SING N N 61 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor NQT InChI InChI 1.03 "InChI=1S/C22H26ClN7O2/c1-13-10-14(2)30(27-13)20-24-12-16(23)19(26-20)25-15-6-7-17-18(11-15)29(21(31)28(17)5)9-8-22(3,4)32/h6-7,10-12,32H,8-9H2,1-5H3,(H,24,25,26)" NQT InChIKey InChI 1.03 UQSUWLFWPLYJIQ-UHFFFAOYSA-N NQT SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)n4nc(C)cc4C)ccc12" NQT SMILES CACTVS 3.385 "CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)n4nc(C)cc4C)ccc12" NQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C" NQT SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C" # _pdbx_chem_comp_identifier.comp_id NQT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NQT "Create component" 2019-12-11 PDBE NQT "Initial release" 2020-04-22 RCSB ##